1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol

C18H25N3O3 — CID 57317823

IUPAC1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
SMILESCc1cc(N)c(N)c(OCC(O)CNCCOc2ccccc2)c1
InChIInChI=1S/C18H25N3O3/c1-13-9-16(19)18(20)17(10-13)24-12-14(22)11-21-7-8-23-15-5-3-2-4-6-15/h2-6,9-10,14,21-22H,7-8,11-12,19-20H2,1H3
InChIKeyMMNQUHHKVUMMFW-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.57
Rot. Bonds9

About 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol

1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol (PubChem CID 57317823) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
PubChem CID57317823
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
SMILESCc1cc(N)c(N)c(OCC(O)CNCCOc2ccccc2)c1
InChIInChI=1S/C18H25N3O3/c1-13-9-16(19)18(20)17(10-13)24-12-14(22)11-21-7-8-23-15-5-3-2-4-6-15/h2-6,9-10,14,21-22H,7-8,11-12,19-20H2,1H3
InChIKeyMMNQUHHKVUMMFW-UHFFFAOYSA-N
XLogP1.57
TPSA102.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
CID 70531936
4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 159320270
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
CID 70614360

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
The IUPAC name of 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol (CID 57317823) is 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol is Cc1cc(N)c(N)c(OCC(O)CNCCOc2ccccc2)c1.
What is the InChIKey of 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
The InChIKey is MMNQUHHKVUMMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-9-16(19)18(20)17(10-13)24-12-14(22)11-21-7-8-23-15-5-3-2-4-6-15/h2-6,9-10,14,21-22H,7-8,11-12,19-20H2,1H3.
What are the key properties of 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol has a molecular weight of 331.42 g/mol, XLogP of 1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol is sourced from PubChem (CID 57317823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).